(5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium

C13H27N2O3+ — CID 58805543

IUPAC(5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium
SMILESCCC(C)(CC(C)C(N)=O)C(=O)OC[N+](C)(C)C
InChIInChI=1S/C13H26N2O3/c1-7-13(3,8-10(2)11(14)16)12(17)18-9-15(4,5)6/h10H,7-9H2,1-6H3,(H-,14,16)/p+1
InChIKeyWDPPEHPEZIZSHS-UHFFFAOYSA-O
MW259.37 g/mol
LogP1.12
Rot. Bonds7

About (5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium

(5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium (PubChem CID 58805543) has the molecular formula C13H27N2O3+ and a molecular weight of 259.37 g/mol. Its IUPAC name is (5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium.

Molecular Properties

Compound Name(5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium
PubChem CID58805543
Molecular FormulaC13H27N2O3+
Molecular Weight259.37 g/mol
Exact Mass259.20
IUPAC Name(5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium
SMILESCCC(C)(CC(C)C(N)=O)C(=O)OC[N+](C)(C)C
InChIInChI=1S/C13H26N2O3/c1-7-13(3,8-10(2)11(14)16)12(17)18-9-15(4,5)6/h10H,7-9H2,1-6H3,(H-,14,16)/p+1
InChIKeyWDPPEHPEZIZSHS-UHFFFAOYSA-O
XLogP1.12
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methane;2-methylbutanamide;trimethyl(2-methylbutanoyloxymethyl)azanium
CID 160768810
1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate
CID 22085921
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
4-hydroxy-2,4-dimethylpentanamide
CID 89306477
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 159265327
1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate
CID 118260614
(Z)-2,4,4-trimethylhept-5-enamide
CID 144603473
2-[2-ethyl-5-(2-hydroxyethoxy)-2,4-dimethyl-5-oxopentanoyl]oxyethyl-[3-hydroxy-3-(2-hydroxyethoxy)prop-2-enyl]-dimethylazanium
CID 72587609
1-oxopropan-2-yl 2-ethyl-2,4-dimethylpentanoate
CID 144582731
decakis(2-hydroxybutyl) 1,3,5,7,9,11,13,15,17,19-decamethylhenicosane-1,3,5,7,9,11,13,15,17,19-decacarboxylate
CID 58756334
2-[[4-(2-hydroxyethoxycarbonyl)-2,4-dimethylhexanoyl]amino]-2-methylpropane-1-sulfonic acid
CID 90223739

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium?
The IUPAC name of (5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium (CID 58805543) is (5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium.
What is the SMILES notation for (5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium?
The canonical SMILES for (5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium is CCC(C)(CC(C)C(N)=O)C(=O)OC[N+](C)(C)C.
What is the InChIKey of (5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium?
The InChIKey is WDPPEHPEZIZSHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O3/c1-7-13(3,8-10(2)11(14)16)12(17)18-9-15(4,5)6/h10H,7-9H2,1-6H3,(H-,14,16)/p+1.
What are the key properties of (5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium?
(5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium has a molecular weight of 259.37 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium is sourced from PubChem (CID 58805543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).